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OTAVA-ZINC05510837

MMsINC code: MMs02598936

Type: Ionized
Formula: C19H15N3O4-2
SMILES:   O=C([O-])c1cnc2c(cc(cc2)C(=O)[O-])c1Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C19H17N3O4/c1-22(2)13-6-4-12(5-7-13)21-17-14-9-11(18(23)24)3-8-16(14)20-10-15(17)19(25)26/h3-10H,1-2H3,(H,20,21)(H,23,24)(H,25,26)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.3664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.346 g/mol  logS: -3.98085  SlogP: 0.7714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705539  Sterimol/B1: 2.5784  Sterimol/B2: 4.49764  Sterimol/B3: 5.61739
  Sterimol/B4: 7.12441  Sterimol/L: 14.7364 
 
 Surface and Volume Properties
  Accessible surface: 565.138  Positive charged surface: 338.015  Negative charged surface: 224.105  Volume: 318.875
  Hydrophobic surface: 380.396  Hydrophilic surface: 184.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Parent related molecule:


MMs02598935
OTAVA-ZINC05510837